8-anilinonaphthalene-1-sulfonate;bis(4-tert-butylphenyl)iodanium;9,10-diethoxy-2-oxidoperoxysulfanylanthracene;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;pentakis(diphenyliodanium);2-oxidoperoxysulfanylanthracene-9,10-dione;trifluoromethanesulfonate

C163H141F3I6NO29S7- — CID 159115101

IUPAC8-anilinonaphthalene-1-sulfonate;bis(4-tert-butylphenyl)iodanium;9,10-diethoxy-2-oxidoperoxysulfanylanthracene;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;pentakis(diphenyliodanium);2-oxidoperoxysulfanylanthracene-9,10-dione;trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCOc1c2ccc(S(=O)(=O)[O-])cc2c(OCC)c2ccc(SOO[O-])cc12.CCOc1c2ccccc2c(OCC)c2cc(SOO[O-])ccc12.COc1c2ccccc2c(OC)c2cc(SOO[O-])ccc12.O=C1c2ccccc2C(=O)c2cc(SOO[O-])ccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C20H26I.C18H18O8S2.C18H18O5S.C16H13NO3S.C16H14O5S.C14H8O5S.5C12H10I.CHF3O3S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-3-23-17-14-8-6-12(28(20,21)22)10-16(14)18(24-4-2)13-7-5-11(9-15(13)17)27-26-25-19;1-3-20-17-13-7-5-6-8-14(13)18(21-4-2)16-11-12(24-23-22-19)9-10-15(16)17;18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13;1-18-15-11-5-3-4-6-12(11)16(19-2)14-9-10(22-21-20-17)7-8-13(14)15;15-13-9-3-1-2-4-10(9)14(16)12-7-8(20-19-18-17)5-6-11(12)13;5*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h7-14H,1-6H3;5-10,19H,3-4H2,1-2H3,(H,20,21,22);5-11,19H,3-4H2,1-2H3;1-11,17H,(H,18,19,20);3-9,17H,1-2H3;1-7,17H;5*1-10H;(H,5,6,7)/q+1;;;;;;5*+1;/p-7
InChIKeyKEZFJHXKCLVXGF-UHFFFAOYSA-G
MW3620.79 g/mol
LogP16.90
Rot. Bonds38

About 8-anilinonaphthalene-1-sulfonate;bis(4-tert-butylphenyl)iodanium;9,10-diethoxy-2-oxidoperoxysulfanylanthracene;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;pentakis(diphenyliodanium);2-oxidoperoxysulfanylanthracene-9,10-dione;trifluoromethanesulfonate

8-anilinonaphthalene-1-sulfonate;bis(4-tert-butylphenyl)iodanium;9,10-diethoxy-2-oxidoperoxysulfanylanthracene;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;pentakis(diphenyliodanium);2-oxidoperoxysulfanylanthracene-9,10-dione;trifluoromethanesulfonate (PubChem CID 159115101) has the molecular formula C163H141F3I6NO29S7- and a molecular weight of 3620.79 g/mol. Its IUPAC name is 8-anilinonaphthalene-1-sulfonate;bis(4-tert-butylphenyl)iodanium;9,10-diethoxy-2-oxidoperoxysulfanylanthracene;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;pentakis(diphenyliodanium);2-oxidoperoxysulfanylanthracene-9,10-dione;trifluoromethanesulfonate.

Molecular Properties

Compound Name8-anilinonaphthalene-1-sulfonate;bis(4-tert-butylphenyl)iodanium;9,10-diethoxy-2-oxidoperoxysulfanylanthracene;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;pentakis(diphenyliodanium);2-oxidoperoxysulfanylanthracene-9,10-dione;trifluoromethanesulfonate
PubChem CID159115101
Molecular FormulaC163H141F3I6NO29S7-
Molecular Weight3620.79 g/mol
Exact Mass3618.19
IUPAC Name8-anilinonaphthalene-1-sulfonate;bis(4-tert-butylphenyl)iodanium;9,10-diethoxy-2-oxidoperoxysulfanylanthracene;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;pentakis(diphenyliodanium);2-oxidoperoxysulfanylanthracene-9,10-dione;trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCOc1c2ccc(S(=O)(=O)[O-])cc2c(OCC)c2ccc(SOO[O-])cc12.CCOc1c2ccccc2c(OCC)c2cc(SOO[O-])ccc12.COc1c2ccccc2c(OC)c2cc(SOO[O-])ccc12.O=C1c2ccccc2C(=O)c2cc(SOO[O-])ccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C20H26I.C18H18O8S2.C18H18O5S.C16H13NO3S.C16H14O5S.C14H8O5S.5C12H10I.CHF3O3S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-3-23-17-14-8-6-12(28(20,21)22)10-16(14)18(24-4-2)13-7-5-11(9-15(13)17)27-26-25-19;1-3-20-17-13-7-5-6-8-14(13)18(21-4-2)16-11-12(24-23-22-19)9-10-15(16)17;18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13;1-18-15-11-5-3-4-6-12(11)16(19-2)14-9-10(22-21-20-17)7-8-13(14)15;15-13-9-3-1-2-4-10(9)14(16)12-7-8(20-19-18-17)5-6-11(12)13;5*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h7-14H,1-6H3;5-10,19H,3-4H2,1-2H3,(H,20,21,22);5-11,19H,3-4H2,1-2H3;1-11,17H,(H,18,19,20);3-9,17H,1-2H3;1-7,17H;5*1-10H;(H,5,6,7)/q+1;;;;;;5*+1;/p-7
InChIKeyKEZFJHXKCLVXGF-UHFFFAOYSA-G
XLogP16.90
TPSA439.23 Ų
H-Bond Donors1
H-Bond Acceptors34
Rotatable Bonds38
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003620.79
LogP ≤ 516.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

8-Anilinonaphthalene-1-sulfonate;bis(4-methylphenyl)iodanium;9,10-diethoxy-2-oxidoperoxysulfanylanthracene;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;pentakis(diphenyliodanium);2-oxidoperoxysulfanylanthracene-9,10-dione;trifluoromethanesulfonate
CID 157274622
5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(3,4-dimethylphenyl)iodanium;bis(3-methoxycarbonylphenyl)iodanium;bis(4-methylphenyl)iodanium;bis[4-(trifluoromethyl)phenyl]iodanium;butyl 2-oxidoperoxysulfanylbenzoate;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;trifluoromethanesulfonate
CID 157682025
5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(3,4-dimethylphenyl)iodanium;bis(4-methylphenyl)iodanium;bis[4-(trifluoromethyl)phenyl]iodanium;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;trifluoromethanesulfonate
CID 159938022
5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(3,4-dimethylphenyl)iodanium;bis(3-methoxycarbonylphenyl)iodanium;bis(bis(4-methylphenyl)iodanium);bis[4-(trifluoromethyl)phenyl]iodanium;butyl 2-oxidoperoxysulfanylbenzoate;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;pentafluoro-lambda5-arsane;trifluoromethanesulfonate;fluoride
CID 160226183
5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(3,4-dimethylphenyl)iodanium;bis(bis(4-methylphenyl)iodanium);bis[4-(trifluoromethyl)phenyl]iodanium;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;pentafluoro-lambda5-arsane;trifluoromethanesulfonate;fluoride
CID 161629869
5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dioxoanthracene-2-sulfonate;tris(diphenyliodanium);1-ethoxy-4-oxidoperoxysulfanylnaphthalene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;pyrene-2-sulfonate
CID 157120188
chloromethyl-methyl-phenylsulfanium;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;4-ethyl-2,6-dimethylbenzenesulfonate;(4-methylphenyl)-phenylsulfanium;1-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;bis(2,3,4,5,6-pentafluorobenzenesulfonate);phenylsulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 158676148
Bis(8-anilinonaphthalene-1-sulfonate);bis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);bis(9,10-dimethoxyanthracene-2-sulfonate);phenyliodanuidylbenzene
CID 160098570
8-Anilinonaphthalene-2-sulfonic acid;1-benzhydryl-4-octoxybenzene;bis(2-benzhydryl-1,3,5-trimethylbenzene);2-cyclopentyl-1-phenylethanone;2,3,4,5,6-pentafluorobenzenesulfonic acid;toluene
CID 160163411
8-Anilinonaphthalene-1-sulfonate;9,10-diethoxy-2-oxidoperoxysulfanylanthracene;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;tetrakis(diphenyliodanium);2-oxidoperoxysulfanylanthracene-9,10-dione
CID 160227037
8-Anilinonaphthalene-2-sulfonate;anthracene-1-sulfonate;chloromethyl-methyl-phenylsulfanium;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;methane;bis(2,3,4,5,6-pentafluorobenzenesulfonate);pentafluoro-lambda5-stibane;phenyl-(4-phenylsulfanylphenyl)sulfanium;phenylsulfanium;bis(phenyl-(4-sulfanylphenyl)sulfanium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;fluoride
CID 160739975
chloromethyl-methyl-phenylsulfanium;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;1-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;bis(2,3,4,5,6-pentafluorobenzenesulfonate);phenylsulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 161659409

Frequently Asked Questions

What is the IUPAC name of 8-anilinonaphthalene-1-sulfonate;bis(4-tert-butylphenyl)iodanium;9,10-diethoxy-2-oxidoperoxysulfanylanthracene;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;pentakis(diphenyliodanium);2-oxidoperoxysulfanylanthracene-9,10-dione;trifluoromethanesulfonate?
The IUPAC name of 8-anilinonaphthalene-1-sulfonate;bis(4-tert-butylphenyl)iodanium;9,10-diethoxy-2-oxidoperoxysulfanylanthracene;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;pentakis(diphenyliodanium);2-oxidoperoxysulfanylanthracene-9,10-dione;trifluoromethanesulfonate (CID 159115101) is 8-anilinonaphthalene-1-sulfonate;bis(4-tert-butylphenyl)iodanium;9,10-diethoxy-2-oxidoperoxysulfanylanthracene;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;pentakis(diphenyliodanium);2-oxidoperoxysulfanylanthracene-9,10-dione;trifluoromethanesulfonate.
What is the SMILES notation for 8-anilinonaphthalene-1-sulfonate;bis(4-tert-butylphenyl)iodanium;9,10-diethoxy-2-oxidoperoxysulfanylanthracene;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;pentakis(diphenyliodanium);2-oxidoperoxysulfanylanthracene-9,10-dione;trifluoromethanesulfonate?
The canonical SMILES for 8-anilinonaphthalene-1-sulfonate;bis(4-tert-butylphenyl)iodanium;9,10-diethoxy-2-oxidoperoxysulfanylanthracene;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;pentakis(diphenyliodanium);2-oxidoperoxysulfanylanthracene-9,10-dione;trifluoromethanesulfonate is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCOc1c2ccc(S(=O)(=O)[O-])cc2c(OCC)c2ccc(SOO[O-])cc12.CCOc1c2ccccc2c(OCC)c2cc(SOO[O-])ccc12.COc1c2ccccc2c(OC)c2cc(SOO[O-])ccc12.O=C1c2ccccc2C(=O)c2cc(SOO[O-])ccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of 8-anilinonaphthalene-1-sulfonate;bis(4-tert-butylphenyl)iodanium;9,10-diethoxy-2-oxidoperoxysulfanylanthracene;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;pentakis(diphenyliodanium);2-oxidoperoxysulfanylanthracene-9,10-dione;trifluoromethanesulfonate?
The InChIKey is KEZFJHXKCLVXGF-UHFFFAOYSA-G. The full InChI is InChI=1S/C20H26I.C18H18O8S2.C18H18O5S.C16H13NO3S.C16H14O5S.C14H8O5S.5C12H10I.CHF3O3S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-3-23-17-14-8-6-12(28(20,21)22)10-16(14)18(24-4-2)13-7-5-11(9-15(13)17)27-26-25-19;1-3-20-17-13-7-5-6-8-14(13)18(21-4-2)16-11-12(24-23-22-19)9-10-15(16)17;18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13;1-18-15-11-5-3-4-6-12(11)16(19-2)14-9-10(22-21-20-17)7-8-13(14)15;15-13-9-3-1-2-4-10(9)14(16)12-7-8(20-19-18-17)5-6-11(12)13;5*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h7-14H,1-6H3;5-10,19H,3-4H2,1-2H3,(H,20,21,22);5-11,19H,3-4H2,1-2H3;1-11,17H,(H,18,19,20);3-9,17H,1-2H3;1-7,17H;5*1-10H;(H,5,6,7)/q+1;;;;;;5*+1;/p-7.
What are the key properties of 8-anilinonaphthalene-1-sulfonate;bis(4-tert-butylphenyl)iodanium;9,10-diethoxy-2-oxidoperoxysulfanylanthracene;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;pentakis(diphenyliodanium);2-oxidoperoxysulfanylanthracene-9,10-dione;trifluoromethanesulfonate?
8-anilinonaphthalene-1-sulfonate;bis(4-tert-butylphenyl)iodanium;9,10-diethoxy-2-oxidoperoxysulfanylanthracene;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;pentakis(diphenyliodanium);2-oxidoperoxysulfanylanthracene-9,10-dione;trifluoromethanesulfonate has a molecular weight of 3620.79 g/mol, XLogP of 16.90, 38 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 8-anilinonaphthalene-1-sulfonate;bis(4-tert-butylphenyl)iodanium;9,10-diethoxy-2-oxidoperoxysulfanylanthracene;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;pentakis(diphenyliodanium);2-oxidoperoxysulfanylanthracene-9,10-dione;trifluoromethanesulfonate is sourced from PubChem (CID 159115101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).